2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride

• ChemBase ID: 181344
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: C\1(=C\C(=O)Nc2c(C)cccc2)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C.Cl
• Canonical SMILES: COc1cc2/C(=C/C(=O)Nc3ccccc3C)/NC(Cc2cc1OC)(C)C.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-14-8-6-7-9-17(14)23-21(25)12-18-16-11-20(27-5)19(26-4)10-15(16)13-22(2,3)24-18;/h6-12,24H,13H2,1-5H3,(H,23,25);1H/b18-12-
• InChIKey: XFOXQRWWXMUOPS-UWRQUICRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[(1Z)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-N-(2-methylphenyl)acetamide hydrochloride

Database IDs

• PubChem SID: 164237254
• PubChem CID: 18529777

CALCULATED PROPERTIES

• Acid pKa: 14.486954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5433965
• LogD (pH = 7.4): 3.5473096
• Log P: 3.5473597
• Molar Refractivity: 109.9958 cm^3
• Polarizability: 40.966816 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds